spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C27H17N2O2S2+ — CID 59672340

IUPACspiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc2c(c1)OC1(Oc3ccccc3C3Sc4ccccc4N31)[n+]1c-2sc2ccccc21
InChIInChI=1S/C27H17N2O2S2/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27/h1-16,25H/q+1
InChIKeyBRIADIJRFOBGDL-UHFFFAOYSA-N
MW465.58 g/mol
LogP6.52
Rot. Bonds

About spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 59672340) has the molecular formula C27H17N2O2S2+ and a molecular weight of 465.58 g/mol. Its IUPAC name is spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Namespiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
PubChem CID59672340
Molecular FormulaC27H17N2O2S2+
Molecular Weight465.58 g/mol
Exact Mass465.07
IUPAC Namespiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc2c(c1)OC1(Oc3ccccc3C3Sc4ccccc4N31)[n+]1c-2sc2ccccc21
InChIInChI=1S/C27H17N2O2S2/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27/h1-16,25H/q+1
InChIKeyBRIADIJRFOBGDL-UHFFFAOYSA-N
XLogP6.52
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Benzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1)
CID 6453085
bis[2-(benzothiazol-2-yl)phenolato-kappa^2^N,O]copper(II)
CID 139087600
2-[2-[3-[2-(3a,7a-Dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole
CID 139219153
(2Z)-3-ethyl-2-[[(4Z)-4-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole
CID 6912084
3-Ethyl-2-(3-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-4H-1-benzopyran-4-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium iodide
CID 78411015
[2-[[2-[3-[3-[(2-Acetyloxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]methyl]phenyl] acetate
CID 20278024
CID 20781607
CID 20781607
6,6'-Spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 22960246
6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 53966987
3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 54207335
6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 54493004
4-(6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6-yloxy)-N,N-diphenylaniline
CID 57553165

Frequently Asked Questions

What is the IUPAC name of spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 59672340) is spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is c1ccc2c(c1)OC1(Oc3ccccc3C3Sc4ccccc4N31)[n+]1c-2sc2ccccc21.
What is the InChIKey of spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is BRIADIJRFOBGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N2O2S2/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27/h1-16,25H/q+1.
What are the key properties of spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 465.58 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 59672340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).